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COMGENEX-ZINC06695523

 MMsINC code: MMs01187162
Type: Neutral
Formula: C22H29N3O2
SMILES:   O1CCCC1CN(C(=O)c1cc(ccc1)C)Cc1cc(N)ccc1N(C)C
InChI:   InChI=1/C22H29N3O2/c1-16-6-4-7-17(12-16)22(26)25(15-20-8-5-11-27-20)14-18-13-19(23)9-10-21(18)24(2)3/h4,6-7,9-10,12-13,20H,5,8,11,14-15,23H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.493 g/mol  logS: -4.01015  SlogP: 3.73102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.341232  Sterimol/B1: 1.969  Sterimol/B2: 5.1319  Sterimol/B3: 5.57182
  Sterimol/B4: 11.2061  Sterimol/L: 13.3811 
 
 Surface and Volume Properties
  Accessible surface: 647.516  Positive charged surface: 485.454  Negative charged surface: 162.062  Volume: 378.75
  Hydrophobic surface: 552.702  Hydrophilic surface: 94.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.